Abstract

In this present work, porous graphene (pGr), boron (B-pGr), and nitrogen (N-pGr) doped porous sheets are explored as a bio-sensor device for sensing modified nucleobases (MBs) in cancer therapy using density functional theory (DFT). The obtained geometrical, energetic and electronic properties revealed that the B-pGr is highly reactive and it adsorbs MBs better than the pGr and N-pGr, because B atom holds empty p-orbitals which easily interact with partially filled p-orbital of N and O atom. Thus, the adsorption energies of 5hmc, 5caC, and 5fc on B-pGr are high rather than the pGr and N-pGr. The corresponding adsorption energies are −96.074, −77.0, and −60.721 kcal/mol for 5hmc, 5caC, and 5fc respectively. The positive signature of ΔN values (0.005 eV, 0.076 eV, and 0.047 in MBs on pGr and 0.171 eV, 0.252 eV and 0.205 eV in MBs on N-pGr) are obtained at MBs on pGr and N-pGr complex. The negative ΔN values (−0.141 eV, −0.032 eV, and −0.061 eV in MBs on B-pGr) are obtained at MBs of B-pGr. The calculated absorption values shows that the B-pGr is strongly adsorbed MBs at 342 nm. The obtained results exhibit that the B-pGr sheet retains significant therapeutic potential as a bio-sensing application for cancer therapy.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.